C46H62N4O8S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FAEH
FormulaC46H62N4O8S2
IUPAC InChI Key
PMWCWPLDYVEVOZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C46H62N4O8S2/c1-7-17-53-37-25-33(26-38(54-18-8-2)43(37)57-21-11-5)45(51)49-15-13-23-59-41-29-35(31-47)36(32-48)30-42(41)60-24-14-16-50-46(52)34-27-39(55-19-9-3)44(58-22-12-6)40(28-34)56-20-10-4/h25-30H,7-24H2,1-6H3,(H,49,51)(H,50,52)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCOc1cc(cc(c1OCCC)OCCC)C(=O)NCCCSc1cc(C#N)c(cc1SCCCNC(=O)c1cc(OCCC)c(c(c1)OCCC)OCCC)C#N
Number of atoms122
Net Charge0
Forcefieldmultiple
Molecule ID1249842
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:06:07 (hh:mm:ss)

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